Universal chemical programming language for robotic synthesis repeatability

计算机科学 还原胺化 抽象 多样性(控制论) 工作流程 酰胺 组合化学 化学 程序设计语言 人工智能 有机化学 数据库 催化作用 认识论 哲学
作者
Robert Rauschen,Mason Guy,Jason E. Hein,Leroy Cronin
出处
期刊:Nature Synthesis [Springer Nature]
卷期号:3 (4): 488-496 被引量:29
标识
DOI:10.1038/s44160-023-00473-6
摘要

The amount of chemical synthesis literature is growing quickly; however, it takes a long time to share and evaluate new processes among laboratories. Here we present an approach that uses a universal chemical programming language (χDL) to encode and execute synthesis procedures for a variety of chemical reactions, including reductive amination, ring formation, esterification, carbon–carbon bond formation and amide coupling on four different hardware systems in two laboratories. With around 50 lines of code per reaction, our approach uses abstraction to efficiently compress chemical protocols. Our different robotic platforms consistently produce the expected synthesis with yields up to 90% per step, allowing faster and more secure research workflows that can increase the throughput of a process by number-up instead of scale-up. Chemputer-type platforms at the University of Glasgow and the University of British Columbia Vancouver were used, as well as Opentrons robots and multi-axis cobotic robots to distribute and repeat experimental results. Protocols for three case studies involving seven reaction steps and three final compounds were validated and disseminated to be repeated in two international laboratories and on three independent robots. The use of a universal chemical programming language (χDL) to encode and execute synthesis procedures for a variety of chemical reactions is reported, including reductive amination, ring formation, esterification, carbon–carbon bond formation and amide coupling. These procedures are validated and repeated in two international laboratories and on three independent robots.
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